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Sr2LiAlSn2

Alexandria ALEX

Alex-ID: agm044998147 · Space group: Ibam (#72)

Basic Information

Formula
Sr2LiAlSn2
Alex-ID
agm044998147
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
342.01
ų
Cell a
8.9579
Å
Cell b
8.9579
Å
Cell c
8.9579
Å
α angle
135.83
°
β angle
136.21
°
γ angle
63.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LiAlSn2
Sr
4.00 · 33.3%
Li
2.00 · 16.7%
Al
2.00 · 16.7%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5388
eV/atom
Corrected total energy
-40.5535
eV
Raw total energy
-40.5535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
2.5378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

Sr3LiSn3 SrAl4 Li8Sn3 SrSn

Computed at

2024-12-03 10:00:33

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044998147).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm044998147
data_agm044998147
_cell_length_a     8.95791
_cell_length_b     8.95791
_cell_length_c     8.95791
_cell_angle_alpha  135.82690
_cell_angle_beta   136.20681
_cell_angle_gamma  63.95478
_cell_volume       342.00558
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.59281 0.83950 0.75331 1.00000
  Sr2 Sr 0.40719 0.16050 0.24669 1.00000
  Sr3 Sr 0.91381 0.66050 0.25331 1.00000
  Sr4 Sr 0.08619 0.33950 0.74669 1.00000
  Li1 Li 0.00000 0.25000 0.25000 1.00000
  Li2 Li 0.00000 0.75000 0.75000 1.00000
  Al1 Al 0.50000 0.25000 0.75000 1.00000
  Al2 Al 0.50000 0.75000 0.25000 1.00000
  Sn1 Sn 0.14919 0.89194 0.25725 1.00000
  Sn2 Sn 0.63468 0.39194 0.24275 1.00000
  Sn3 Sn 0.36532 0.60806 0.75725 1.00000
  Sn4 Sn 0.85081 0.10806 0.74275 1.00000
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